Food antioxidants: chemical insights at the molecular level
In this review, we briefly summarize the reliability of the density functional theory (DFT)-
based methods to accurately predict the main antioxidant properties and the reaction …
based methods to accurately predict the main antioxidant properties and the reaction …
Computational strategies for predicting free radical scavengers' protection against oxidative stress: where are we and what might follow?
Oxidative stress, which is frequently induced by an overproduction of free radicals (FR),
poses a high risk to human health. Thus, finding efficient strategies for scavenging FR is a …
poses a high risk to human health. Thus, finding efficient strategies for scavenging FR is a …
Benchmarking antioxidant-related properties for gallic acid through the use of DFT, MP2, CCSD, and CCSD (T) approaches
We present a benchmark investigation on the O–H bond dissociation enthalpies (BDEs) and
ionization potential (IP) for gallic acid (GA), a widely known polyphenolic antioxidant. These …
ionization potential (IP) for gallic acid (GA), a widely known polyphenolic antioxidant. These …
Free radicals induced oxidative stress at a molecular level: The current status, challenges and perspectives of computational chemistry based protocols
A Galano - Journal of the Mexican Chemical Society, 2015 - scielo.org.mx
Oxidative stress is frequently caused by an excess of free radicals and has been associated
with a wide variety of health disorders. Therefore, finding strategies for scavenging free …
with a wide variety of health disorders. Therefore, finding strategies for scavenging free …
Gallic acid suppresses inflammation and oxidative stress through modulating Nrf2-HO-1-NF-κB signaling pathways in elastase-induced emphysema in rats
Emphysema is associated with an abnormal airspace enlargement distal to the terminal
bronchioles accompanied by destructive changes in the alveolar walls and chronic …
bronchioles accompanied by destructive changes in the alveolar walls and chronic …
Phenolic melatonin-related compounds: their role as chemical protectors against oxidative stress
There is currently no doubt about the serious threat that oxidative stress (OS) poses to
human health. Therefore, a crucial strategy to maintain a good health status is to identify …
human health. Therefore, a crucial strategy to maintain a good health status is to identify …
Antioxidant properties comparative study of natural hydroxycinnamic acids and structurally modified derivatives: Computational insights
Density functional theory (DFT) and time-dependent formulation of DFT (TDDFT) have been
used to explore the antioxidant and absorption properties, respectively of naturally occurring …
used to explore the antioxidant and absorption properties, respectively of naturally occurring …
Rational Design of Multifunctional Ferulic Acid Derivatives Aimed for Alzheimer's and Parkinson's Diseases
Ferulic acid has numerous beneficial effects on human health, which are frequently
attributed to its antioxidant behavior. In this report, many of them are reviewed, and 185 new …
attributed to its antioxidant behavior. In this report, many of them are reviewed, and 185 new …
Probing Antioxidant-Related Properties for Phenolic Compounds
In this work, properties related to antioxidant-potential mechanisms (such as the bond
dissociation enthalpy, BDE, for the homolytic cleavage of the O–H bond and ionization …
dissociation enthalpy, BDE, for the homolytic cleavage of the O–H bond and ionization …
Theoretical study on the radical scavenging activity of gallic acid
M Molski - Heliyon, 2023 - cell.com
The global descriptors of the chemical activity: ionization potential IP, electron affinity EA,
chemical potential μ, absolute electronegativity χ, molecular hardness η and softness S …
chemical potential μ, absolute electronegativity χ, molecular hardness η and softness S …